Information card for entry 7054396

Structure parameters

• Formula: C11 H6 F6 N2 S
• Calculated formula: C11 H6 F6 N2 S
• Title of publication: Synthesis and Structural Characterization of 1-Arylimidazole-2-thiones and N,N'-Aryldiethoxyethylthioureas with Electronically Diverse Substituents: A Manifold of Hydrogen Bonding Networks.
• Authors of publication: Palmer, Joshua H.; Parkin, Gerard
• Journal of publication: New journal of chemistry = Nouveau journal de chimie
• Year of publication: 2014
• Journal volume: 38
• Journal issue: 9
• Pages of publication: 4071 - 4082
• a: 8.4302 ± 0.0005 Å
• b: 23.8152 ± 0.0015 Å
• c: 36.666 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7361.3 ± 0.8 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0381
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.0882
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7054264
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No